(2,6,10-Trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl) acetate
| Internal ID | 4cc43903-dbf8-4dc4-b97c-d9a603b91bde |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)10-7-9-17(3)11-8-12-19(5)22(15-21)24-20(6)23/h9,12-14,16,22H,7-8,10-11,15H2,1-6H3 |
| InChI Key | VBJWNHGUYDLOJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O2 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 6.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.9370 | 93.70% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7241 | 72.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9038 | 90.38% |
| P-glycoprotein inhibitior | + | 0.6705 | 67.05% |
| P-glycoprotein substrate | - | 0.8132 | 81.32% |
| CYP3A4 substrate | + | 0.5166 | 51.66% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.9050 | 90.50% |
| CYP2C19 inhibition | - | 0.6416 | 64.16% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.6844 | 68.44% |
| CYP2C8 inhibition | - | 0.8207 | 82.07% |
| CYP inhibitory promiscuity | - | 0.8636 | 86.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8371 | 83.71% |
| Carcinogenicity (trinary) | Non-required | 0.5709 | 57.09% |
| Eye corrosion | - | 0.8652 | 86.52% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9911 | 99.11% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9325 | 93.25% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | + | 0.7025 | 70.25% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6135 | 61.35% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | - | 0.7298 | 72.98% |
| Androgen receptor binding | - | 0.6093 | 60.93% |
| Thyroid receptor binding | + | 0.6196 | 61.96% |
| Glucocorticoid receptor binding | - | 0.4948 | 49.48% |
| Aromatase binding | - | 0.6843 | 68.43% |
| PPAR gamma | + | 0.6317 | 63.17% |
| Honey bee toxicity | - | 0.7819 | 78.19% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.46% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.06% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.26% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.83% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.55% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.15% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051416 |
| LOTUS | LTS0197459 |
| wikiData | Q105283283 |